| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCN1[C@H](C(=C(C1=O)O)C(=O)c2c(nc3n2cccc3)C)c4cccc(c4)Br |
| Molar mass | 511.13448 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.72391 |
| Number of basis functions | 566 |
| Zero Point Vibrational Energy | 0.540015 |
| InChI | InChI=1/C25H28BrN4O3/c1-4-28(5-2)13-14-30-22(17-9-8-10-18(26)15-17)20(24(32)25(30)33)23(31)21-16(3)27-19-11-6-7-12-29(19)21/h6-12,15,22,28,32H,4-5,13-14H2,1-3H3/t22-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -3974.563065 |
| Input SMILES | CC[NH+](CCN1[C@@H](c2cccc(c2)Br)C(=C(C1=O)O)C(=O)c1c(C)nc2n1cccc2)CC |
| Number of orbitals | 566 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C25H28BrN4O3/c1-4-28(5-2)13-14-30-22(17-9-8-10-18(26)15-17)20(24(32)25(30)33)23(31)21-16(3)27-19-11-6-7-12-29(19)21/h6-12,15,22,28,32H,4-5,13-14H2,1-3H3/t22-/m0/s1 |
| Total Energy | -3974.533521 |
| Entropy | 3.202214D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3974.532577 |
| Standard InChI Key | InChIKey=ASCURFWORSRJBQ-QFIPXVFZSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCN1[C]([O])C(=C([C@@H]1[C]2[CH][CH][CH][C](Br)[CH]2)C(=O)[C]3[C](C)[N][C]4C=CC=CN34)O |
| SMILES | CC[NH](CCN1[C]([O])C(=C([C@@H]1[C]1[CH][CH][CH][C]([CH]1)Br)[C]([C]1[C]([N][C]2[CH]=[CH][CH]=CN12)C)=O)O)CC |
| Gibbs energy | -3974.628051 |
| Thermal correction to Energy | 0.569559 |
| Thermal correction to Enthalpy | 0.570504 |
| Thermal correction to Gibbs energy | 0.475029 |
