| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccn2c1nc3c(c2=O)cc(c([n+]3C[C@@H]4CCCO4)N)C(=O)NC[C@@H]5CCCO5 |
| Molar mass | 440.22978 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.86076 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.565356 |
| InChI | InChI=1/C23H30N5O4/c1-14-5-2-8-27-20(14)26-21-18(23(27)30)11-17(22(29)25-12-15-6-3-9-31-15)19(24)28(21)13-16-7-4-10-32-16/h2,5,8,11,15-16,27H,3-4,6-7,9-10,12-13,24H2,1H3,(H,25,29)(H,26,30)/t15-,16-/m0/s1/f/h25-26H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1459.293588 |
| Input SMILES | O=C(c1cc2c([n+](c1N)C[C@@H]1CCCO1)nc1n(c2=O)cccc1C)NC[C@@H]1CCCO1 |
| Number of orbitals | 540 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C23H30N5O4/c1-14-5-2-8-27-20(14)26-21-18(23(27)30)11-17(22(29)25-12-15-6-3-9-31-15)19(24)28(21)13-16-7-4-10-32-16/h2,5,8,11,15-16,27H,3-4,6-7,9-10,12-13,24H2,1H3,(H,25,29)(H,26,30)/t15-,16-/m0/s1 |
| Total Energy | -1459.266134 |
| Entropy | 3.023579D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1459.26519 |
| Standard InChI Key | InChIKey=OTQQYWZATSLUPQ-HOTGVXAUSA-N |
| Final Isomeric SMILES | CC1=CC=C[NH]2[C]1N[C]3[C]([CH][C]([C](N)N3C[C@@H]4CCCO4)C(=O)NC[C@@H]5CCCO5)C2=O |
| SMILES | C[C]1=[CH][CH]=C[NH]2[C]1[NH][C]1[C]([CH][C]([C]([NH2])N1C[C@@H]1CCCO1)[C]([NH]C[C@@H]1CCCO1)=O)C2=O |
| Gibbs energy | -1459.355338 |
| Thermal correction to Energy | 0.592809 |
| Thermal correction to Enthalpy | 0.593753 |
| Thermal correction to Gibbs energy | 0.503606 |
