| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(cc1)n2c(=O)c3ccc(cc3[nH]c2=O)[C@@H]4N[C@H](NO4)c5cccc(c5)Br |
| Molar mass | 494.05897 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.64365 |
| Number of basis functions | 533 |
| Zero Point Vibrational Energy | 0.423629 |
| InChI | InChI=1/C23H19BrN4O4/c1-31-17-8-6-16(7-9-17)28-22(29)18-10-5-14(12-19(18)25-23(28)30)21-26-20(27-32-21)13-3-2-4-15(24)11-13/h2-12,20-21,26-27H,1H3,(H,25,30)/t20-,21-/m1/s1/f/h25H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -3968.731455 |
| Input SMILES | COc1ccc(cc1)n1c(=O)[nH]c2c(c1=O)ccc(c2)[C@H]1ON[C@@H](N1)c1cccc(c1)Br |
| Number of orbitals | 533 |
| Number of virtual orbitals | 407 |
| Standard InChI | InChI=1S/C23H19BrN4O4/c1-31-17-8-6-16(7-9-17)28-22(29)18-10-5-14(12-19(18)25-23(28)30)21-26-20(27-32-21)13-3-2-4-15(24)11-13/h2-12,20-21,26-27H,1H3,(H,25,30)/t20-,21-/m1/s1 |
| Total Energy | -3968.706453 |
| Entropy | 2.934865D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3968.705509 |
| Standard InChI Key | InChIKey=KYDIGGQWDTVEBL-NHCUHLMSSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N2C(=O)N[C]3[CH][C]([CH][CH][C]3C2=O)[C@@H]4N[C@H](NO4)[C]5[CH][CH][CH][C](Br)[CH]5 |
| SMILES | CO[C]1[CH][CH][C]([CH][CH]1)N1C(=O)N[C]2[C]([CH][CH][C]([CH]2)[C@H]2ON[C@@H](N2)[C]2[CH][CH][CH][C]([CH]2)Br)C1=O |
| Gibbs energy | -3968.793012 |
| Thermal correction to Energy | 0.448631 |
| Thermal correction to Enthalpy | 0.449575 |
| Thermal correction to Gibbs energy | 0.362072 |
