| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccccc1/[NH+]=C(/N=N/c2c3cc(ccc3n(c2O)C)S(=O)(=O)N4CCOCC4)\[S-] |
| Molar mass | 473.11915 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.06404 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.465697 |
| InChI | InChI=1/C21H23N5O4S2/c1-14-5-3-4-6-17(14)22-21(31)24-23-19-16-13-15(7-8-18(16)25(2)20(19)27)32(28,29)26-9-11-30-12-10-26/h3-8,13,27H,9-12H2,1-2H3,(H,22,31)/f/h22H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2174.754794 |
| Input SMILES | Cc1ccccc1/[NH+]=C(/N=N/c1c(O)n(c2c1cc(cc2)S(=O)(=O)N1CCOCC1)C)\[S-] |
| Number of orbitals | 534 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C21H23N5O4S2/c1-14-5-3-4-6-17(14)22-21(31)24-23-19-16-13-15(7-8-18(16)25(2)20(19)27)32(28,29)26-9-11-30-12-10-26/h3-8,13,27H,9-12H2,1-2H3,(H,22,31) |
| Total Energy | -2174.72734 |
| Entropy | 3.043938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2174.726396 |
| Standard InChI Key | InChIKey=DAXQYYIDRYGCKW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][CH][C]1NC(=S)[N][N][C]2[C](O)N(C)[C]3[CH][CH][C]([CH][C]23)[S](=O)(=O)N4CCOCC4 |
| SMILES | S=[C]([NH][C]1[CH][CH][CH][CH][C]1C)[N][N][C]1[C]([N]([C]2[C]1[CH][C]([CH][CH]2)S(=O)(=O)N1CCOCC1)C)O |
| Gibbs energy | -2174.817151 |
| Thermal correction to Energy | 0.493151 |
| Thermal correction to Enthalpy | 0.494095 |
| Thermal correction to Gibbs energy | 0.403339 |
