| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(ccn1)c2nnc(o2)NC(=O)c3ccc(cc3)S(=O)(=O)N(CCOC)CCOC |
| Molar mass | 464.1478 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59712 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.477835 |
| InChI | InChI=1/C19H24N6O6S/c1-24-16(8-9-20-24)18-22-23-19(31-18)21-17(26)14-4-6-15(7-5-14)32(27,28)25(10-12-29-2)11-13-30-3/h4-9H,10-13H2,1-3H3,(H,21,23,26)/f/h21H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1906.214618 |
| Input SMILES | COCCN(S(=O)(=O)c1ccc(cc1)C(=O)Nc1nnc(o1)c1ccnn1C)CCOC |
| Number of orbitals | 532 |
| Number of virtual orbitals | 410 |
| Standard InChI | InChI=1S/C19H24N6O6S/c1-24-16(8-9-20-24)18-22-23-19(31-18)21-17(26)14-4-6-15(7-5-14)32(27,28)25(10-12-29-2)11-13-30-3/h4-9H,10-13H2,1-3H3,(H,21,23,26) |
| Total Energy | -1906.184732 |
| Entropy | 3.323092D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1906.183788 |
| Standard InChI Key | InChIKey=JUXAZFANJZJCBI-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN(CCOC)[S]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)Nc2oc(nn2)[C]3[CH][CH][N]N3C |
| SMILES | COCCN([S@]([O])(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)Nc1nnc(o1)[C]1[CH][CH][N][N]1C)CCOC |
| Gibbs energy | -1906.282866 |
| Thermal correction to Energy | 0.507721 |
| Thermal correction to Enthalpy | 0.508666 |
| Thermal correction to Gibbs energy | 0.409587 |
