| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(c(sc1NC(=O)CSc2nnc(n2N)c3ccco3)c4ccccc4)C |
| Molar mass | 483.1035 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.77127 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.444229 |
| InChI | InChI=1/C22H21N5O4S2/c1-3-30-21(29)17-13(2)18(14-8-5-4-6-9-14)33-20(17)24-16(28)12-32-22-26-25-19(27(22)23)15-10-7-11-31-15/h4-11H,3,12,23H2,1-2H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2211.55081 |
| Input SMILES | CCOC(=O)c1c(NC(=O)CSc2nnc(n2N)c2ccco2)sc(c1C)c1ccccc1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H21N5O4S2/c1-3-30-21(29)17-13(2)18(14-8-5-4-6-9-14)33-20(17)24-16(28)12-32-22-26-25-19(27(22)23)15-10-7-11-31-15/h4-11H,3,12,23H2,1-2H3,(H,24,28) |
| Total Energy | -2211.521228 |
| Entropy | 3.277645D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2211.520283 |
| Standard InChI Key | InChIKey=XGQXVSOVECYQMY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)CS[C]2[N][N][C](N2N)c3occc3)SC(=C1C)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCOC(=O)[C]1[C](=C(S[C]1NC(=O)CS[C]1[N][N][C](N1N)C1=[CH][CH]=CO1)[C]1[CH][CH][CH][CH][CH]1)C |
| Gibbs energy | -2211.618006 |
| Thermal correction to Energy | 0.473812 |
| Thermal correction to Enthalpy | 0.474756 |
| Thermal correction to Gibbs energy | 0.377033 |
