| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)[C@@H](CNC(=O)CN2C(=O)[C@@]3(CCc4c3cccc4)NC2=O)[NH+]5CCCC5 |
| Molar mass | 433.22397 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.45753 |
| Number of basis functions | 538 |
| Zero Point Vibrational Energy | 0.556956 |
| InChI | InChI=1/C25H29N4O3/c30-22(26-16-21(28-14-6-7-15-28)19-9-2-1-3-10-19)17-29-23(31)25(27-24(29)32)13-12-18-8-4-5-11-20(18)25/h1-5,8-11,21,28H,6-7,12-17H2,(H,26,30)(H,27,32)/t21-,25+/m1/s1/f/h26-27H |
| Number of occupied orbitals | 115 |
| Energy at 0K | -1405.324286 |
| Input SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CCc1c2cccc1)NC[C@@H]([NH+]1CCCC1)c1ccccc1 |
| Number of orbitals | 538 |
| Number of virtual orbitals | 423 |
| Standard InChI | InChI=1S/C25H29N4O3/c30-22(26-16-21(28-14-6-7-15-28)19-9-2-1-3-10-19)17-29-23(31)25(27-24(29)32)13-12-18-8-4-5-11-20(18)25/h1-5,8-11,21,28H,6-7,12-17H2,(H,26,30)(H,27,32)/t21-,25+/m1/s1 |
| Total Energy | -1405.29821 |
| Entropy | 2.928492D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1405.297266 |
| Standard InChI Key | InChIKey=WSFNXLUJZGKIMS-BWKNWUBXSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@]2(CC[C]3[CH][CH][CH][CH][C]23)C1=O)NC[C@H]([C]4[CH][CH][CH][CH][CH]4)[NH]5CCCC5 |
| SMILES | O=C(CN1C(=O)N[C@@]2(C1=O)CC[C]1[C]2[CH][CH][CH][CH]1)NC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH]1CCCC1 |
| Gibbs energy | -1405.384579 |
| Thermal correction to Energy | 0.583033 |
| Thermal correction to Enthalpy | 0.583977 |
| Thermal correction to Gibbs energy | 0.496664 |
