| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCOc1ccc(cc1)C2=NN=C3[C@@H]2[C@H](C(=C(O3)N)C#N)c4ccc(cc4)[NH+](CC)CC |
| Molar mass | 444.23995 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08337 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.566858 |
| InChI | InChI=1/C26H30N5O2/c1-4-15-32-20-13-9-18(10-14-20)24-23-22(21(16-27)25(28)33-26(23)30-29-24)17-7-11-19(12-8-17)31(5-2)6-3/h7-14,22-23,31H,4-6,15,28H2,1-3H3/t22-,23+/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1423.181243 |
| Input SMILES | CCCOc1ccc(cc1)C1=NN=C2[C@@H]1[C@@H](c1ccc(cc1)[NH+](CC)CC)C(=C(O2)N)C#N |
| Number of orbitals | 555 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C26H30N5O2/c1-4-15-32-20-13-9-18(10-14-20)24-23-22(21(16-27)25(28)33-26(23)30-29-24)17-7-11-19(12-8-17)31(5-2)6-3/h7-14,22-23,31H,4-6,15,28H2,1-3H3/t22-,23+/m0/s1 |
| Total Energy | -1423.151494 |
| Entropy | 3.186617D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1423.15055 |
| Standard InChI Key | InChIKey=GCBZPIMHFDEKTP-XZOQPEGZSA-N |
| Final Isomeric SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)C2=NN=C3O[C](N)[C](C#N)[C@H]([C]4[CH][CH][C]([CH][CH]4)[NH](CC)CC)[C@H]23 |
| SMILES | CCCO[C]1[CH][CH][C]([CH][CH]1)C1=NN=C2[C@@H]1[C@@H]([C]1[CH][CH][C]([CH][CH]1)[NH](CC)CC)[C]([C]([NH2])O2)C#N |
| Gibbs energy | -1423.245559 |
| Thermal correction to Energy | 0.596607 |
| Thermal correction to Enthalpy | 0.597551 |
| Thermal correction to Gibbs energy | 0.502542 |
