| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOC(=O)C1=C(Nc2nc(nn2[C@H]1c3cc(c(c(c3)Br)OC)OCC)SCCC)C |
| Molar mass | 524.10929 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.12148 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.533468 |
| InChI | InChI=1/C22H29BrN4O4S/c1-6-9-31-20(28)17-13(4)24-21-25-22(32-10-7-2)26-27(21)18(17)14-11-15(23)19(29-5)16(12-14)30-8-3/h11-12,18H,6-10H2,1-5H3,(H,24,25,26)/t18-/m0/s1/f/h24H |
| Number of occupied orbitals | 136 |
| Energy at 0K | -4334.085802 |
| Input SMILES | CCCOC(=O)C1=C(C)Nc2n([C@H]1c1cc(Br)c(c(c1)OCC)OC)nc(n2)SCCC |
| Number of orbitals | 557 |
| Number of virtual orbitals | 421 |
| Standard InChI | InChI=1S/C22H29BrN4O4S/c1-6-9-31-20(28)17-13(4)24-21-25-22(32-10-7-2)26-27(21)18(17)14-11-15(23)19(29-5)16(12-14)30-8-3/h11-12,18H,6-10H2,1-5H3,(H,24,25,26)/t18-/m0/s1 |
| Total Energy | -4334.052811 |
| Entropy | 3.545698D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4334.051867 |
| Standard InChI Key | InChIKey=SCVHKYNGYRVSFG-SFHVURJKSA-N |
| Final Isomeric SMILES | CCCOC(=O)C1=C(C)N[C]2[N][C]([N]N2[C@H]1[C]3[CH][C](Br)[C](OC)[C]([CH]3)OCC)SCCC |
| SMILES | CCCOC(=O)C1=C(C)N[C]2[N@]([C@H]1[C]1[CH][C]([C]([C]([CH]1)OCC)OC)Br)[N][C]([N]2)SCCC |
| Gibbs energy | -4334.157582 |
| Thermal correction to Energy | 0.566459 |
| Thermal correction to Enthalpy | 0.567403 |
| Thermal correction to Gibbs energy | 0.461687 |
