| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc2=C(C[NH+]=c12)C(=O)CS[C@@H]3NN[C@H]([NH+]3CCC(=O)[O-])c4cccc(c4)C |
| Molar mass | 453.19604 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.84227 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.547285 |
| InChI | InChI=1/C24H29N4O3S/c1-3-16-7-5-9-18-19(13-25-22(16)18)20(29)14-32-24-27-26-23(28(24)11-10-21(30)31)17-8-4-6-15(2)12-17/h4-9,12,23-28H,3,10-11,13-14H2,1-2H3/t23-,24-/m1/s1 |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1764.79903 |
| Input SMILES | CCc1cccc2=C(C[NH+]=c12)C(=O)CS[C@@H]1NN[C@H]([NH+]1CCC(=O)[O-])c1cccc(c1)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C24H29N4O3S/c1-3-16-7-5-9-18-19(13-25-22(16)18)20(29)14-32-24-27-26-23(28(24)11-10-21(30)31)17-8-4-6-15(2)12-17/h4-9,12,23-28H,3,10-11,13-14H2,1-2H3/t23-,24-/m1/s1 |
| Total Energy | -1764.770821 |
| Entropy | 3.058058D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1764.769876 |
| Standard InChI Key | InChIKey=JQVOYOGMOYZPNO-DNQXCXABSA-N |
| Final Isomeric SMILES | CCC1=CC=CC2=C(CN[C]12)C(=O)CS[C@@H]3NN[C@@H]([C]4[CH][CH][CH][C](C)[CH]4)[NH]3CC[C]([O])[O] |
| SMILES | CC[C]1=[CH][CH]=[CH][C]2[C]1[NH]CC=2C(=O)CS[C@@H]1NN[C@H]([NH]1CC[C]([O])[O])[C]1[CH][CH][CH][C]([CH]1)C |
| Gibbs energy | -1764.861052 |
| Thermal correction to Energy | 0.575494 |
| Thermal correction to Enthalpy | 0.576438 |
| Thermal correction to Gibbs energy | 0.485262 |
