| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(cc(n1)c2ccccc2)C(=O)N3CCC(CC3)Cn4cc[nH+]c4c5ccccc5 |
| Molar mass | 426.22939 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.73533 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.54336 |
| InChI | InChI=1/C26H28N5O/c1-29-24(18-23(28-29)21-8-4-2-5-9-21)26(32)30-15-12-20(13-16-30)19-31-17-14-27-25(31)22-10-6-3-7-11-22/h2-11,14,17-18,20,27H,12-13,15-16,19H2,1H3 |
| Number of occupied orbitals | 113 |
| Energy at 0K | -1347.26788 |
| Input SMILES | Cn1nc(cc1C(=O)N1CCC(CC1)Cn1cc[nH+]c1c1ccccc1)c1ccccc1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C26H28N5O/c1-29-24(18-23(28-29)21-8-4-2-5-9-21)26(32)30-15-12-20(13-16-30)19-31-17-14-27-25(31)22-10-6-3-7-11-22/h2-11,14,17-18,20,27H,12-13,15-16,19H2,1H3 |
| Total Energy | -1347.242236 |
| Entropy | 2.947879D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1347.241292 |
| Standard InChI Key | InChIKey=VUYWLFSIIVBSQU-UHFFFAOYSA-N |
| Final Isomeric SMILES | CN1[N][C]([CH][C]1C(=O)N2CCC(CC2)CN3C=CN[C]3[C]4[CH][CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | C[N]1[N][C]([CH][C]1C(=O)N1CC[C@H](CC1)C[N]1[C]([NH]C=C1)[C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1347.329183 |
| Thermal correction to Energy | 0.569004 |
| Thermal correction to Enthalpy | 0.569948 |
| Thermal correction to Gibbs energy | 0.482057 |
