| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@@H]1c2ccccc2)C[NH+]3Cc4ccccc4C[C@H]3C(=O)N |
| Molar mass | 435.20323 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0276 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.529569 |
| InChI | InChI=1/C24H27N4O4/c1-2-32-23(30)20-18(26-24(31)27-21(20)15-8-4-3-5-9-15)14-28-13-17-11-7-6-10-16(17)12-19(28)22(25)29/h3-11,19,21,28H,2,12-14H2,1H3,(H2,25,29)(H2,26,27,31)/t19-,21+/m0/s1/f/h26-27H,25H2 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1441.149726 |
| Input SMILES | CCOC(=O)C1=C(NC(=O)N[C@@H]1c1ccccc1)C[NH+]1Cc2ccccc2C[C@H]1C(=O)N |
| Number of orbitals | 534 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C24H27N4O4/c1-2-32-23(30)20-18(26-24(31)27-21(20)15-8-4-3-5-9-15)14-28-13-17-11-7-6-10-16(17)12-19(28)22(25)29/h3-11,19,21,28H,2,12-14H2,1H3,(H2,25,29)(H2,26,27,31)/t19-,21+/m0/s1 |
| Total Energy | -1441.122708 |
| Entropy | 2.969579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1441.121764 |
| Standard InChI Key | InChIKey=GBBNMUVONLXEEX-PZJWPPBQSA-N |
| Final Isomeric SMILES | CCOC(=O)C1=C(C[NH]2C[C]3[CH][CH][CH][CH][C]3C[C@H]2C(N)=O)NC(=O)N[C@@H]1[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCOC(=O)C1=C(NC(=O)N[C@@H]1[C]1[CH][CH][CH][CH][CH]1)C[NH]1C[C]2[CH][CH][CH][CH][C]2C[C@H]1[C]([NH2])=O |
| Gibbs energy | -1441.210302 |
| Thermal correction to Energy | 0.556586 |
| Thermal correction to Enthalpy | 0.55753 |
| Thermal correction to Gibbs energy | 0.468992 |
