| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+][C@@H]3[C@@H](N(CCC3=c2c1)C(=O)CCc4ccncc4)C5CCCCC5 |
| Molar mass | 388.23889 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.81858 |
| Number of basis functions | 495 |
| Zero Point Vibrational Energy | 0.550089 |
| InChI | InChI=1/C25H30N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,24-25,27H,1-3,6-7,10-11,14,17H2/t24-,25-/m0/s1 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1201.657643 |
| Input SMILES | O=C(N1CCC2=c3c(=[NH+][C@@H]2[C@@H]1C1CCCCC1)cccc3)CCc1ccncc1 |
| Number of orbitals | 495 |
| Number of virtual orbitals | 391 |
| Standard InChI | InChI=1S/C25H30N3O/c29-23(11-10-18-12-15-26-16-13-18)28-17-14-21-20-8-4-5-9-22(20)27-24(21)25(28)19-6-2-1-3-7-19/h4-5,8-9,12-13,15-16,19,24-25,27H,1-3,6-7,10-11,14,17H2/t24-,25-/m0/s1 |
| Total Energy | -1201.63438 |
| Entropy | 2.705450D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1201.633436 |
| Standard InChI Key | InChIKey=CXYLWKFQULIDGO-DQEYMECFSA-N |
| Final Isomeric SMILES | O=C(CC[C]1[CH][CH][N][CH][CH]1)N2CCC3=C4C=CC=C[C]4N[C@@H]3[C@@H]2C5CCCCC5 |
| SMILES | O=C(N1CCC2=[C]3[C]([NH][C@@H]2[C@@H]1C1CCCCC1)[CH]=[CH][CH]=[CH]3)CC[C]1[CH][CH][N][CH][CH]1 |
| Gibbs energy | -1201.714099 |
| Thermal correction to Energy | 0.573352 |
| Thermal correction to Enthalpy | 0.574297 |
| Thermal correction to Gibbs energy | 0.493634 |
