| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc1ccc(cc1)NC(=O)c2c3c(nn2[C@@H]4CCS(=O)(=O)C4)CCC3 |
| Molar mass | 402.13618 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.58542 |
| Number of basis functions | 468 |
| Zero Point Vibrational Energy | 0.433008 |
| InChI | InChI=1/C19H22N4O4S/c1-12(24)20-13-5-7-14(8-6-13)21-19(25)18-16-3-2-4-17(16)22-23(18)15-9-10-28(26,27)11-15/h5-8,15H,2-4,9-11H2,1H3,(H,20,24)(H,21,25)/t15-/m1/s1/f/h20-21H |
| Number of occupied orbitals | 106 |
| Energy at 0K | -1646.577353 |
| Input SMILES | CC(=O)Nc1ccc(cc1)NC(=O)c1c2CCCc2nn1[C@@H]1CCS(=O)(=O)C1 |
| Number of orbitals | 468 |
| Number of virtual orbitals | 362 |
| Standard InChI | InChI=1S/C19H22N4O4S/c1-12(24)20-13-5-7-14(8-6-13)21-19(25)18-16-3-2-4-17(16)22-23(18)15-9-10-28(26,27)11-15/h5-8,15H,2-4,9-11H2,1H3,(H,20,24)(H,21,25)/t15-/m1/s1 |
| Total Energy | -1646.553817 |
| Entropy | 2.800704D-04 |
| Number of imaginary frequencies | 1 |
| Enthalpy | -1646.552873 |
| Standard InChI Key | InChIKey=MHCIDBCPVVQWAL-OAHLLOKOSA-N |
| Final Isomeric SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]2[C]3CCC[C]3[N]N2[C@@H]4CC[S](=O)(=O)C4 |
| SMILES | CC(=O)N[C]1[CH][CH][C]([CH][CH]1)NC(=O)[C]1[C]2[C]([N][N@]1[C@@H]1CCS(=O)(=O)C1)CCC2 |
| Gibbs energy | -1646.636376 |
| Thermal correction to Energy | 0.456544 |
| Thermal correction to Enthalpy | 0.457489 |
| Thermal correction to Gibbs energy | 0.373985 |
