| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc(c2C(=O)C3=C(C(=O)N([C@@H]3c4ccc(cc4)Br)CCCOC)[O-])C |
| Molar mass | 496.08719 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.20582 |
| Number of basis functions | 541 |
| Zero Point Vibrational Energy | 0.465239 |
| InChI | InChI=1/C24H23BrN3O4/c1-14-6-4-11-27-19(15(2)26-23(14)27)21(29)18-20(16-7-9-17(25)10-8-16)28(12-5-13-32-3)24(31)22(18)30/h4,6-11,20H,5,12-13H2,1-3H3/t20-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -3954.504322 |
| Input SMILES | COCCCN1[C@H](c2ccc(cc2)Br)C(=C(C1=O)[O-])C(=O)c1c(C)nc2n1cccc2C |
| Number of orbitals | 541 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C24H23BrN3O4/c1-14-6-4-11-27-19(15(2)26-23(14)27)21(29)18-20(16-7-9-17(25)10-8-16)28(12-5-13-32-3)24(31)22(18)30/h4,6-11,20H,5,12-13H2,1-3H3/t20-/m1/s1 |
| Total Energy | -3954.47579 |
| Entropy | 3.146671D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3954.474846 |
| Standard InChI Key | InChIKey=GWICEWGDWAIZDE-HXUWFJFHSA-N |
| Final Isomeric SMILES | COCCCN1[C@H]([C]2[CH][CH][C](Br)[CH][CH]2)[C]([C]([O])C3=C(C)[N][C]4N3C=CC=C4C)C(=O)C1=O |
| SMILES | COCCCN1[C@H]([C]2[CH][CH][C]([CH][CH]2)Br)[C]([C](=O)C1=O)[C]([O])C1=[C]([N][C]2[C](=[CH][CH]=CN12)C)C |
| Gibbs energy | -3954.568664 |
| Thermal correction to Energy | 0.49377 |
| Thermal correction to Enthalpy | 0.494715 |
| Thermal correction to Gibbs energy | 0.400896 |
