| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@@H](C)SC1=NC(=O)[C@@H]2[C@@H](C3=C(CCCC3=NC2=N1)[O-])c4ccc(cc4)Cl |
| Molar mass | 414.1043 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.89126 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.415065 |
| InChI | InChI=1/C21H21ClN3O2S/c1-3-11(2)28-21-24-19-18(20(27)25-21)16(12-7-9-13(22)10-8-12)17-14(23-19)5-4-6-15(17)26/h7-11,16,18H,3-6H2,1-2H3/t11-,16-,18-/m1/s1 |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1977.193075 |
| Input SMILES | CC[C@H](SC1=NC(=O)[C@H]2C(=N1)N=C1C(=C([O-])CCC1)[C@H]2c1ccc(cc1)Cl)C |
| Number of orbitals | 470 |
| Number of virtual orbitals | 361 |
| Standard InChI | InChI=1S/C21H21ClN3O2S/c1-3-11(2)28-21-24-19-18(20(27)25-21)16(12-7-9-13(22)10-8-12)17-14(23-19)5-4-6-15(17)26/h7-11,16,18H,3-6H2,1-2H3/t11-,16-,18-/m1/s1 |
| Total Energy | -1977.169079 |
| Entropy | 2.727587D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1977.168135 |
| Standard InChI Key | InChIKey=RCNZHCVJFCNXIS-XNAIMREJSA-N |
| Final Isomeric SMILES | CC[C@@H](C)S[C]1[N][C]2[N][C]3CCCC(=O)[C]3[C@@H]([C]4[CH][CH][C](Cl)[CH][CH]4)[C@H]2C(=O)[N]1 |
| SMILES | CC[C@H](S[C]1[N][C](=O)[C@H]2[C]([N]1)[N][C]1[C]([C@H]2[C]2[CH][CH][C]([CH][CH]2)Cl)C(=O)CCC1)C |
| Gibbs energy | -1977.249458 |
| Thermal correction to Energy | 0.43906 |
| Thermal correction to Enthalpy | 0.440005 |
| Thermal correction to Gibbs energy | 0.358681 |
