| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1c(ccc2c1nc(s2)N3CC[NH+](CC3)CCNC(=O)c4cc(ccc4Cl)[N+](=O)[O-])Cl |
| Molar mass | 510.07696 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.3454 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.460996 |
| InChI | InChI=1/C21H22Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12,26H,6-11H2,1H3,(H,24,29)/f/h24H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2695.432177 |
| Input SMILES | COc1c(Cl)ccc2c1nc(s2)N1CC[NH+](CC1)CCNC(=O)c1cc(ccc1Cl)[N+](=O)[O-] |
| Number of orbitals | 551 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C21H22Cl2N5O4S/c1-32-19-16(23)4-5-17-18(19)25-21(33-17)27-10-8-26(9-11-27)7-6-24-20(29)14-12-13(28(30)31)2-3-15(14)22/h2-5,12,26H,6-11H2,1H3,(H,24,29) |
| Total Energy | -2695.403673 |
| Entropy | 3.174006D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2695.402728 |
| Standard InChI Key | InChIKey=AZLOGJPKUVWXKC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[C](Cl)[CH][CH][C]2SC(=N[C]12)N3CC[NH](CCNC(=O)[C]4[CH][C]([CH][CH][C]4Cl)N([O])[O])CC3 |
| SMILES | CO[C]1[C]([CH][CH][C]2[C]1N=C(S2)N1CC[NH](CC1)CCNC(=O)[C]1[CH][C]([CH][CH][C]1Cl)[N]([O])[O])Cl |
| Gibbs energy | -2695.497361 |
| Thermal correction to Energy | 0.4895 |
| Thermal correction to Enthalpy | 0.490444 |
| Thermal correction to Gibbs energy | 0.395812 |
