| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Br)C(=O)COc3ccccc3 |
| Molar mass | 518.06234 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.45018 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.463434 |
| InChI | InChI=1/C22H23BrN4O4S/c1-30-14-13-27(20(29)15-31-18-5-3-2-4-6-18)12-11-19(28)24-22-26-25-21(32-22)16-7-9-17(23)10-8-16/h2-10H,11-15H2,1H3,(H,24,26,28)/f/h24H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4330.654608 |
| Input SMILES | COCCN(C(=O)COc1ccccc1)CCC(=O)Nc1nnc(s1)c1ccc(cc1)Br |
| Number of orbitals | 545 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C22H23BrN4O4S/c1-30-14-13-27(20(29)15-31-18-5-3-2-4-6-18)12-11-19(28)24-22-26-25-21(32-22)16-7-9-17(23)10-8-16/h2-10H,11-15H2,1H3,(H,24,26,28) |
| Total Energy | -4330.625285 |
| Entropy | 3.403455D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4330.624341 |
| Standard InChI Key | InChIKey=BYEBKFIPLIAWLP-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN(CCC(=O)Nc1sc(nn1)[C]2[CH][CH][C](Br)[CH][CH]2)C(=O)CO[C]3[CH][CH][CH][CH][CH]3 |
| SMILES | COCCN(C(=O)CO[C]1[CH][CH][CH][CH][CH]1)CCC(=O)N[C]1=[N][N]=C(S1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4330.725815 |
| Thermal correction to Energy | 0.492757 |
| Thermal correction to Enthalpy | 0.493701 |
| Thermal correction to Gibbs energy | 0.392227 |
