| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCCNC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)c3cccnc3Oc4ccccc4 |
| Molar mass | 451.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.8559 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.634225 |
| InChI | InChI=1/C26H35N4O3/c1-2-3-7-14-28-23(31)22-18-30(19-26(22)12-16-27-17-13-26)25(32)21-11-8-15-29-24(21)33-20-9-5-4-6-10-20/h4-6,8-11,15,22H,2-3,7,12-14,16-19,27H2,1H3,(H,28,31)/t22-/m0/s1/f/h28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1446.552825 |
| Input SMILES | CCCCCNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1cccnc1Oc1ccccc1 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 444 |
| Standard InChI | InChI=1S/C26H35N4O3/c1-2-3-7-14-28-23(31)22-18-30(19-26(22)12-16-27-17-13-26)25(32)21-11-8-15-29-24(21)33-20-9-5-4-6-10-20/h4-6,8-11,15,22H,2-3,7,12-14,16-19,27H2,1H3,(H,28,31)/t22-/m0/s1 |
| Total Energy | -1446.523173 |
| Entropy | 3.250545D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1446.522229 |
| Standard InChI Key | InChIKey=DTAOPOFCHHMLLZ-QFIPXVFZSA-N |
| Final Isomeric SMILES | CCCCCNC(=O)[C@@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[CH][CH][CH][N][C]3O[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CCCCC[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][CH][N][C]1O[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1446.619144 |
| Thermal correction to Energy | 0.663877 |
| Thermal correction to Enthalpy | 0.664821 |
| Thermal correction to Gibbs energy | 0.567905 |
