| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)CCCNC(=S)N(CCC[NH+]1CCOCC1)Cc2cc3cc4c(cc3[nH]c2=O)OCO4 |
| Molar mass | 519.28793 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.94759 |
| Number of basis functions | 626 |
| Zero Point Vibrational Energy | 0.727893 |
| InChI | InChI=1/C26H42N5O4S/c1-3-29(4-2)8-5-7-27-26(36)31(10-6-9-30-11-13-33-14-12-30)18-21-15-20-16-23-24(35-19-34-23)17-22(20)28-25(21)32/h15-17,27,29-30,36H,3-14,18-19H2,1-2H3,(H,28,32)/f/h28H |
| Number of occupied orbitals | 139 |
| Energy at 0K | -1976.478151 |
| Input SMILES | CC[NH+](CCCNC(=S)N(Cc1cc2cc3OCOc3cc2[nH]c1=O)CCC[NH+]1CCOCC1)CC |
| Number of orbitals | 626 |
| Number of virtual orbitals | 487 |
| Standard InChI | InChI=1S/C26H42N5O4S/c1-3-29(4-2)8-5-7-27-26(36)31(10-6-9-30-11-13-33-14-12-30)18-21-15-20-16-23-24(35-19-34-23)17-22(20)28-25(21)32/h15-17,27,29-30,36H,3-14,18-19H2,1-2H3,(H,28,32) |
| Total Energy | -1976.444219 |
| Entropy | 3.567097D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1976.443275 |
| Standard InChI Key | InChIKey=DGPKJRXCWFIZCN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC[NH](CC)CCCN[C](S)N(CCC[NH]1CCOCC1)CC2=C[C]3C=C4OCO[C]4[CH][C]3N[C]2[O] |
| SMILES | CC[NH](CCCN[C]([N](C[C]1=[CH][C]2[CH]=[C]3[C]([CH][C]2N[C]1[O])OCO3)CCC[NH]1CCOCC1)S)CC |
| Gibbs energy | -1976.549628 |
| Thermal correction to Energy | 0.761824 |
| Thermal correction to Enthalpy | 0.762768 |
| Thermal correction to Gibbs energy | 0.656415 |
