| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCN(CCC(=O)Nc1nnc(s1)c2ccc(cc2)Br)C(=O)c3ccccc3OC |
| Molar mass | 518.06234 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.60038 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.462589 |
| InChI | InChI=1/C22H23BrN4O4S/c1-30-14-13-27(21(29)17-5-3-4-6-18(17)31-2)12-11-19(28)24-22-26-25-20(32-22)15-7-9-16(23)10-8-15/h3-10H,11-14H2,1-2H3,(H,24,26,28)/f/h24H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4330.653661 |
| Input SMILES | COCCN(C(=O)c1ccccc1OC)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(21(29)17-5-3-4-6-18(17)31-2)12-11-19(28)24-22-26-25-20(32-22)15-7-9-16(23)10-8-15/h3-10H,11-14H2,1-2H3,(H,24,26,28) |
| Total Energy | -4330.62391 |
| Entropy | 3.398491D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4330.622966 |
| Standard InChI Key | InChIKey=PPDYPDKVAOOVLP-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN(CCC(=O)Nc1sc(nn1)[C]2[CH][CH][C](Br)[CH][CH]2)C(=O)[C]3[CH][CH][CH][CH][C]3OC |
| SMILES | COCCN(C(=O)[C]1[CH][CH][CH][CH][C]1OC)CCC(=O)N[C]1=[N][N]=C(S1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4330.724292 |
| Thermal correction to Energy | 0.49234 |
| Thermal correction to Enthalpy | 0.493284 |
| Thermal correction to Gibbs energy | 0.391958 |
