| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCNC(=O)C(=O)Nc1c2ccccc2oc1C(=O)Nc3ccccc3OC |
| Molar mass | 453.2138 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.43656 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.556289 |
| InChI | InChI=1/C24H29N4O5/c1-4-28(5-2)15-14-25-23(30)24(31)27-20-16-10-6-8-12-18(16)33-21(20)22(29)26-17-11-7-9-13-19(17)32-3/h6-13,28H,4-5,14-15H2,1-3H3,(H,25,30)(H,26,29)(H,27,31)/f/h25-27H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1517.122162 |
| Input SMILES | COc1ccccc1NC(=O)c1oc2c(c1NC(=O)C(=O)NCC[NH+](CC)CC)cccc2 |
| Number of orbitals | 553 |
| Number of virtual orbitals | 433 |
| Standard InChI | InChI=1S/C24H29N4O5/c1-4-28(5-2)15-14-25-23(30)24(31)27-20-16-10-6-8-12-18(16)33-21(20)22(29)26-17-11-7-9-13-19(17)32-3/h6-13,28H,4-5,14-15H2,1-3H3,(H,25,30)(H,26,29)(H,27,31) |
| Total Energy | -1517.092245 |
| Entropy | 3.272514D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1517.091301 |
| Standard InChI Key | InChIKey=GBZJHUFFKMDIKB-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCNC(=O)C(=O)NC1=C(O[C]2[CH][CH][CH][CH][C]12)C(=O)N[C]3[CH][CH][CH][CH][C]3OC |
| SMILES | CC[NH](CCNC(=O)[C]([NH][C]1=C(O[C]2[C]1[CH][CH][CH][CH]2)C(=O)N[C]1[CH][CH][CH][CH][C]1OC)=O)CC |
| Gibbs energy | -1517.188871 |
| Thermal correction to Energy | 0.586207 |
| Thermal correction to Enthalpy | 0.587151 |
| Thermal correction to Gibbs energy | 0.489581 |
