| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+][C@@H](C=c2c1)c3cccc(c3)NC(=O)[C@H]4CCCN(C4)C(=O)CCN5CCCO5 |
| Molar mass | 447.23962 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.65749 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.584593 |
| InChI | InChI=1/C26H31N4O3/c31-25(11-14-30-13-5-15-33-30)29-12-4-8-21(18-29)26(32)27-22-9-3-7-19(16-22)24-17-20-6-1-2-10-23(20)28-24/h1-3,6-7,9-10,16-17,21,24,28H,4-5,8,11-15,18H2,(H,27,32)/t21-,24-/m0/s1/f/h27H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1444.191698 |
| Input SMILES | O=C([C@H]1CCCN(C1)C(=O)CCN1CCCO1)Nc1cccc(c1)[C@@H]1C=c2c(=[NH+]1)cccc2 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C26H31N4O3/c31-25(11-14-30-13-5-15-33-30)29-12-4-8-21(18-29)26(32)27-22-9-3-7-19(16-22)24-17-20-6-1-2-10-23(20)28-24/h1-3,6-7,9-10,16-17,21,24,28H,4-5,8,11-15,18H2,(H,27,32)/t21-,24-/m0/s1 |
| Total Energy | -1444.164221 |
| Entropy | 3.117189D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.163277 |
| Standard InChI Key | InChIKey=ATTPCXCEYQTXCM-URXFXBBRSA-N |
| Final Isomeric SMILES | O=C(CCN1CCCO1)N2CCC[C@@H](C2)C(=O)N[C]3[CH][CH][CH][C]([CH]3)[C@H]4N[C]5C=CC=CC5=C4 |
| SMILES | O=C([C@H]1CCCN(C1)C(=O)CCN1CCCO1)N[C]1[CH][CH][CH][C]([CH]1)[C@@H]1C=[C]2[C]([NH]1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1444.256216 |
| Thermal correction to Energy | 0.61207 |
| Thermal correction to Enthalpy | 0.613014 |
| Thermal correction to Gibbs energy | 0.520074 |
