GENERAL INFO

Title: 000082318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 2 O 3 S 1
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: -813.481522297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5574 2.5831 -0.3043 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9015 -53.6720 -58.0229 16.0550 -0.1132 0.2340

JOB |

Energies

Energy Value Units
SCF Done: -813.481529847 Eh
Zero-point correction 0.117441 Eh
Thermal correction to Energy 0.128754 Eh
Thermal correction to Enthalpy 0.129698 Eh
Thermal correction to Gibbs Free Energy 0.079152 Eh
Sum of electronic and zero-point Energies -813.364089 Eh
Sum of electronic and thermal Energies -813.352776 Eh
Sum of electronic and thermal Enthalpies -813.351832 Eh
Sum of electronic and thermal Free Energies -813.402378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6573 2.4901 -0.2069 3.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1370 -52.7623 -57.9732 15.5582 -0.4418 -0.8177

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