| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(cc1Cl)Cl)S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N4CC[NH+](CC4)C |
| Molar mass | 497.15448 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10024 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.566814 |
| InChI | InChI=1/C23H31Cl2N4O2S/c1-16-12-23(20(25)14-19(16)24)32(30,31)26-15-22(29-10-8-27(2)9-11-29)17-4-5-21-18(13-17)6-7-28(21)3/h4-5,12-14,22,26-27H,6-11,15H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -2572.141904 |
| Input SMILES | C[NH+]1CCN(CC1)[C@H](c1ccc2c(c1)CCN2C)CNS(=O)(=O)c1cc(C)c(cc1Cl)Cl |
| Number of orbitals | 554 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H31Cl2N4O2S/c1-16-12-23(20(25)14-19(16)24)32(30,31)26-15-22(29-10-8-27(2)9-11-29)17-4-5-21-18(13-17)6-7-28(21)3/h4-5,12-14,22,26-27H,6-11,15H2,1-3H3/t22-/m0/s1 |
| Total Energy | -2572.112646 |
| Entropy | 3.147375D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2572.111702 |
| Standard InChI Key | InChIKey=DEBYZPNYIQCRRW-QFIPXVFZSA-N |
| Final Isomeric SMILES | C[C]1[CH][C]([C](Cl)[CH][C]1Cl)[S](=O)(=O)NC[C@@H]([C]2[CH][CH][C]3[C]([CH]2)CCN3C)N4CC[NH](C)CC4 |
| SMILES | C[NH]1CCN(CC1)[C@H]([C]1[CH][CH][C]2[C]([CH]1)CCN2C)CNS(=O)(=O)[C]1[CH][C]([C]([CH][C]1Cl)Cl)C |
| Gibbs energy | -2572.205541 |
| Thermal correction to Energy | 0.596072 |
| Thermal correction to Enthalpy | 0.597016 |
| Thermal correction to Gibbs energy | 0.503177 |
