GENERAL INFO

Title: 000154993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1349.05882946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1080 -0.1218 -0.0302 1.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8053 -99.8124 -91.0867 5.3820 -1.9681 -2.6926

JOB |

Energies

Energy Value Units
SCF Done: -1349.05881970 Eh
Zero-point correction 0.177156 Eh
Thermal correction to Energy 0.191622 Eh
Thermal correction to Enthalpy 0.192566 Eh
Thermal correction to Gibbs Free Energy 0.134026 Eh
Sum of electronic and zero-point Energies -1348.881664 Eh
Sum of electronic and thermal Energies -1348.867198 Eh
Sum of electronic and thermal Enthalpies -1348.866254 Eh
Sum of electronic and thermal Free Energies -1348.924793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1110 -0.0841 -0.0383 1.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9235 -100.1582 -91.4512 3.3235 -3.9412 2.7368

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