| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(ccc2c1NC(=O)[C@]23[C@H]4[C@@H]([C@H]([NH2+]3)CCC(=O)N)C(=O)N(C4=O)Cc5ccc6c(c5)OCO6)Cl |
| Molar mass | 511.13844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.75221 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.510882 |
| InChI | InChI=1/C25H24ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)9-12-2-6-16-17(8-12)36-10-35-16/h2-4,6,8,15,19-20H,5,7,9-10,29H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20+,25-/m1/s1/f/h28H,27H2 |
| Number of occupied orbitals | 133 |
| Energy at 0K | -2086.487407 |
| Input SMILES | NC(=O)CC[C@H]1[NH2+][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)Cl |
| Number of orbitals | 592 |
| Number of virtual orbitals | 459 |
| Standard InChI | InChI=1S/C25H24ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)9-12-2-6-16-17(8-12)36-10-35-16/h2-4,6,8,15,19-20H,5,7,9-10,29H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20+,25-/m1/s1 |
| Total Energy | -2086.457503 |
| Entropy | 3.254100D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2086.456559 |
| Standard InChI Key | InChIKey=HHGCOABDQMOJQT-SJFBNKFASA-N |
| Final Isomeric SMILES | Cc1c(Cl)ccc2c1NC(=O)[C@@]23[NH2][C@H](CCC(N)=O)[C@@H]4[C@H]3C(=O)N(Cc5ccc6OCOc6c5)C4=O |
| SMILES | NC(=O)CC[C@H]1[NH2][C@]2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)Cl |
| Gibbs energy | -2086.55358 |
| Thermal correction to Energy | 0.540786 |
| Thermal correction to Enthalpy | 0.541731 |
| Thermal correction to Gibbs energy | 0.444709 |
