retrievium

CCCOc1ccc(cc1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CCS(=O)(=O)C)[C@@]([NH2+]2)(CCSC)C(=O)[O-]

Smile Properties
Property	Value
Temperature	298.15
Wave Function / DFT	RHF
SMILES	CCCOc1ccc(cc1)[C@H]2[C@H]3[C@@H](C(=O)N(C3=O)CCS(=O)(=O)C)[C@@]([NH2+]2)(CCSC)C(=O)[O-]
Molar mass	498.14945
Pressure	1
Basis set	6-31G(d)
HOMO-LUMO gap	12.0355
Number of basis functions	563
Zero Point Vibrational Energy	0.552773
InChI	InChI=1/C22H30N2O7S2/c1-4-11-31-15-7-5-14(6-8-15)18-16-17(22(23-18,21(27)28)9-12-32-2)20(26)24(19(16)25)10-13-33(3,29)30/h5-8,16-18H,4,9-13,23H2,1-3H3/t16-,17+,18+,22+/m1/s1
Number of occupied orbitals	132
Energy at 0K	-2277.904593
Input SMILES	CSCC[C@@]1([NH2+][C@H]([C@H]2[C@H]1C(=O)N(C2=O)CCS(=O)(=O)C)c1ccc(cc1)OCCC)C(=O)[O-]
Number of orbitals	563
Number of virtual orbitals	431
Standard InChI	InChI=1S/C22H30N2O7S2/c1-4-11-31-15-7-5-14(6-8-15)18-16-17(22(23-18,21(27)28)9-12-32-2)20(26)24(19(16)25)10-13-33(3,29)30/h5-8,16-18H,4,9-13,23H2,1-3H3/t16-,17+,18+,22+/m1/s1
Total Energy	-2277.87205
Entropy	3.499380D-04
Number of imaginary frequencies	0
Enthalpy	-2277.871105
Standard InChI Key	InChIKey=MSTISBSPGSFYFJ-MSQSPTIYSA-N
Final Isomeric SMILES	CCCO[C]1[CH][CH][C]([CH][CH]1)[C@@H]2[NH2][C@@](CCSC)([C@H]3[C@H]2C(=O)N(CC[S](C)(=O)=O)C3=O)C([O])=O
SMILES	CSCC[C@@]1([NH2][C@H]([C@H]2[C@H]1C(=O)N(C2=O)CCS(=O)(=O)C)[C]1[CH][CH][C]([CH][CH]1)OCCC)[C]([O])=O
Gibbs energy	-2277.975439
Thermal correction to Energy	0.585317
Thermal correction to Enthalpy	0.586261
Thermal correction to Gibbs energy	0.481928