GENERAL INFO

Title: 000089652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 O 2 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: -835.472948643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 4.7075 0.0004 4.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6744 -62.6120 -68.9146 -4.2324 0.0016 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -835.472971995 Eh
Zero-point correction 0.123434 Eh
Thermal correction to Energy 0.133658 Eh
Thermal correction to Enthalpy 0.134602 Eh
Thermal correction to Gibbs Free Energy 0.087256 Eh
Sum of electronic and zero-point Energies -835.349538 Eh
Sum of electronic and thermal Energies -835.339314 Eh
Sum of electronic and thermal Enthalpies -835.338370 Eh
Sum of electronic and thermal Free Energies -835.385716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5752 4.8208 0.0004 4.8550

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8536 -62.3598 -68.9147 -2.7584 0.0023 -0.0052

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