| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)c2nnc(n2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4)[S-] |
| Molar mass | 474.10182 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.50703 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.430233 |
| InChI | InChI=1/C19H21N7O4S2/c1-29-13-4-2-12(3-5-13)16-22-24-18(31)26(16)10-15(27)21-23-17(28)14-11-32-19(20-14)25-6-8-30-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,31)/f/h21,23,31H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -2206.332152 |
| Input SMILES | COc1ccc(cc1)c1nnc(n1CC(=O)NNC(=O)c1csc(n1)N1CCOCC1)[S-] |
| Number of orbitals | 528 |
| Number of virtual orbitals | 404 |
| Standard InChI | InChI=1S/C19H21N7O4S2/c1-29-13-4-2-12(3-5-13)16-22-24-18(31)26(16)10-15(27)21-23-17(28)14-11-32-19(20-14)25-6-8-30-9-7-25/h2-5,11H,6-10H2,1H3,(H,21,27)(H,23,28)(H,24,31) |
| Total Energy | -2206.305009 |
| Entropy | 3.080832D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2206.304064 |
| Standard InChI Key | InChIKey=QZCSGZPAXCKDRF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N][C](S)N2CC(=O)NNC(=O)c3csc(n3)N4CCOCC4 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)[C]1[N][N][C](S)N1CC(=O)NNC(=O)c1csc(n1)N1CCOCC1 |
| Gibbs energy | -2206.395919 |
| Thermal correction to Energy | 0.457377 |
| Thermal correction to Enthalpy | 0.458321 |
| Thermal correction to Gibbs energy | 0.366467 |
