| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+]1CCC(CC1)CN(CCc2ccccc2)C(=O)[C@H](c3cccnc3)N4CCOCC4 |
| Molar mass | 437.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.02705 |
| Number of basis functions | 554 |
| Zero Point Vibrational Energy | 0.656439 |
| InChI | InChI=1/C26H37N4O2/c1-28-13-9-23(10-14-28)21-30(15-11-22-6-3-2-4-7-22)26(31)25(24-8-5-12-27-20-24)29-16-18-32-19-17-29/h2-8,12,20,23,25,28H,9-11,13-19,21H2,1H3/t25-/m0/s1 |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1372.768858 |
| Input SMILES | C[NH+]1CCC(CC1)CN(C(=O)[C@H](c1cccnc1)N1CCOCC1)CCc1ccccc1 |
| Number of orbitals | 554 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C26H37N4O2/c1-28-13-9-23(10-14-28)21-30(15-11-22-6-3-2-4-7-22)26(31)25(24-8-5-12-27-20-24)29-16-18-32-19-17-29/h2-8,12,20,23,25,28H,9-11,13-19,21H2,1H3/t25-/m0/s1 |
| Total Energy | -1372.741038 |
| Entropy | 3.079591D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1372.740094 |
| Standard InChI Key | InChIKey=SUKAKVPYUDOHBL-VWLOTQADSA-N |
| Final Isomeric SMILES | C[NH]1CCC(CC1)CN(CC[C]2[CH][CH][CH][CH][CH]2)C(=O)[C@H]([C]3[CH][CH][CH][N][CH]3)N4CCOCC4 |
| SMILES | C[NH]1CCC(CC1)CN(C(=O)[C@H]([C]1[CH][CH][CH][N][CH]1)N1CCOCC1)CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1372.831912 |
| Thermal correction to Energy | 0.684259 |
| Thermal correction to Enthalpy | 0.685203 |
| Thermal correction to Gibbs energy | 0.593385 |
