| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)Nc5cc(c4ccc(c3cc(C(=O)Nc2ccnc(N1CCCC1)c2)ccc3C)cc4)[nH]n5 |
| Molar mass | 480.22737 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.07085 |
| Number of basis functions | 596 |
| Zero Point Vibrational Energy | 0.561202 |
| InChI | InChI=1/C28H28N6O2/c1-18-5-6-22(28(36)31-23-11-12-29-27(16-23)34-13-3-4-14-34)15-24(18)20-7-9-21(10-8-20)25-17-26(33-32-25)30-19(2)35/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,31,36)(H2,30,32,33,35)/f/h30-32H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1552.52786 |
| Input SMILES | CC(=O)Nc1n[nH]c(c1)c1ccc(cc1)c1cc(ccc1C)C(=O)Nc1ccnc(c1)N1CCCC1 |
| Number of orbitals | 596 |
| Number of virtual orbitals | 469 |
| Standard InChI | InChI=1S/C28H28N6O2/c1-18-5-6-22(28(36)31-23-11-12-29-27(16-23)34-13-3-4-14-34)15-24(18)20-7-9-21(10-8-20)25-17-26(33-32-25)30-19(2)35/h5-12,15-17H,3-4,13-14H2,1-2H3,(H,29,31,36)(H2,30,32,33,35) |
| Total Energy | -1552.497246 |
| Entropy | 3.391179D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1552.496302 |
| Standard InChI Key | InChIKey=QFFQVYMILDTYCQ-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1[C]2[CH][CH][C]([CH][CH]2)[C]3[CH][C]([N]N3)NC(C)=O)C(=O)N[C]4[CH][CH][N][C]([CH]4)N5CCCC5 |
| SMILES | CC(=O)N[C]1[N][NH][C]([CH]1)[C]1[CH][CH][C]([CH][CH]1)[C]1[CH][C]([CH][CH][C]1C)C(=O)N[C]1[CH][CH][N][C]([CH]1)N1CCCC1 |
| Gibbs energy | -1552.59741 |
| Thermal correction to Energy | 0.591816 |
| Thermal correction to Enthalpy | 0.592761 |
| Thermal correction to Gibbs energy | 0.491652 |
