| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCS(=O)(=O)Nc1ccc(cc1)Sc2ccc(cn2)C(=O)NC[C@H]3CCCO3 |
| Molar mass | 421.113 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.4559 |
| Number of basis functions | 474 |
| Zero Point Vibrational Energy | 0.43962 |
| InChI | InChI=1/C19H23N3O4S2/c1-2-28(24,25)22-15-6-8-17(9-7-15)27-18-10-5-14(12-20-18)19(23)21-13-16-4-3-11-26-16/h5-10,12,16,22H,2-4,11,13H2,1H3,(H,21,23)/t16-/m1/s1/f/h21H |
| Number of occupied orbitals | 111 |
| Energy at 0K | -1990.215575 |
| Input SMILES | CCS(=O)(=O)Nc1ccc(cc1)Sc1ccc(cn1)C(=O)NC[C@H]1CCCO1 |
| Number of orbitals | 474 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C19H23N3O4S2/c1-2-28(24,25)22-15-6-8-17(9-7-15)27-18-10-5-14(12-20-18)19(23)21-13-16-4-3-11-26-16/h5-10,12,16,22H,2-4,11,13H2,1H3,(H,21,23)/t16-/m1/s1 |
| Total Energy | -1990.189826 |
| Entropy | 3.033406D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1990.188882 |
| Standard InChI Key | InChIKey=DWQGAZMXSXSYKC-MRXNPFEDSA-N |
| Final Isomeric SMILES | CC[S](=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)S[C]2[CH][CH][C]([CH][N]2)C(=O)NC[C@H]3CCCO3 |
| SMILES | CCS(=O)(=O)N[C]1[CH][CH][C]([CH][CH]1)S[C]1[CH][CH][C]([CH][N]1)C(=O)NC[C@H]1CCCO1 |
| Gibbs energy | -1990.279323 |
| Thermal correction to Energy | 0.465368 |
| Thermal correction to Enthalpy | 0.466312 |
| Thermal correction to Gibbs energy | 0.375871 |
