| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2cnc(nc2C3CC[NH+](CC3)Cc4cc5ccccc5[nH]c4=O)c6cccnc6 |
| Molar mass | 474.22939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.56908 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.571558 |
| InChI | InChI=1/C30H28N5O/c36-30-25(17-23-9-4-5-11-27(23)33-30)20-35-15-12-22(13-16-35)28-26(21-7-2-1-3-8-21)19-32-29(34-28)24-10-6-14-31-18-24/h1-11,14,17-19,22,35H,12-13,15-16,20H2,(H,33,36)/f/h33H |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1498.780476 |
| Input SMILES | O=c1[nH]c2ccccc2cc1C[NH+]1CCC(CC1)c1nc(ncc1c1ccccc1)c1cccnc1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C30H28N5O/c36-30-25(17-23-9-4-5-11-27(23)33-30)20-35-15-12-22(13-16-35)28-26(21-7-2-1-3-8-21)19-32-29(34-28)24-10-6-14-31-18-24/h1-11,14,17-19,22,35H,12-13,15-16,20H2,(H,33,36) |
| Total Energy | -1498.753702 |
| Entropy | 3.031662D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1498.752757 |
| Standard InChI Key | InChIKey=RQEYHRJSPCSFEQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1N[C]2[CH][CH][CH][CH][C]2C=C1C[NH]3CCC(CC3)[C]4[N][C]([N][CH][C]4[C]5[CH][CH][CH][CH][CH]5)[C]6[CH][CH][CH][N][CH]6 |
| SMILES | O=C1N[C]2[CH][CH][CH][CH][C]2[CH]=C1C[NH]1CC[C@H](CC1)[C]1[N][C]([N][CH][C]1[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][N][CH]1 |
| Gibbs energy | -1498.843146 |
| Thermal correction to Energy | 0.598332 |
| Thermal correction to Enthalpy | 0.599276 |
| Thermal correction to Gibbs energy | 0.508887 |
