| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCN(CC1)S(=O)(=O)c2ccc(cc2)NC(=S)NC(=O)/C=C/c3ccccc3OC |
| Molar mass | 475.14737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.44935 |
| Number of basis functions | 542 |
| Zero Point Vibrational Energy | 0.517964 |
| InChI | InChI=1/C22H27N4O4S2/c1-25-13-15-26(16-14-25)32(28,29)19-10-8-18(9-11-19)23-22(31)24-21(27)12-7-17-5-3-4-6-20(17)30-2/h3-12,25H,13-16H2,1-2H3,(H2,23,24,27,31)/b12-7+/f/h23-24H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2160.269808 |
| Input SMILES | COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(cc1)S(=O)(=O)N1CC[NH+](CC1)C |
| Number of orbitals | 542 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C22H27N4O4S2/c1-25-13-15-26(16-14-25)32(28,29)19-10-8-18(9-11-19)23-22(31)24-21(27)12-7-17-5-3-4-6-20(17)30-2/h3-12,25H,13-16H2,1-2H3,(H2,23,24,27,31)/b12-7+ |
| Total Energy | -2160.240897 |
| Entropy | 3.224786D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2160.239953 |
| Standard InChI Key | InChIKey=KFPAFLPVGNGXFY-KPKJPENVSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][CH][CH][C]1\C=C\C(=O)NC(=S)N[C]2[CH][CH][C]([CH][CH]2)[S]([O])(=O)N3CC[NH](C)CC3 |
| SMILES | CO[C]1[CH][CH][CH][CH][C]1/C=C/C(=O)NC(=S)N[C]1[CH][CH][C]([CH][CH]1)[S@@]([O])(=O)N1CC[NH](CC1)C |
| Gibbs energy | -2160.3361 |
| Thermal correction to Energy | 0.546875 |
| Thermal correction to Enthalpy | 0.547819 |
| Thermal correction to Gibbs energy | 0.451672 |
