GENERAL INFO

Title: 000013638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -873.344346749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6181 -3.7921 -0.5009 6.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3078 -62.0016 -82.5816 10.4364 1.5621 2.7528

JOB |

Energies

Energy Value Units
SCF Done: -873.344343949 Eh
Zero-point correction 0.128313 Eh
Thermal correction to Energy 0.138164 Eh
Thermal correction to Enthalpy 0.139108 Eh
Thermal correction to Gibbs Free Energy 0.092939 Eh
Sum of electronic and zero-point Energies -873.216031 Eh
Sum of electronic and thermal Energies -873.206180 Eh
Sum of electronic and thermal Enthalpies -873.205236 Eh
Sum of electronic and thermal Free Energies -873.251405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8198 3.4664 0.5537 6.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4273 -60.3285 -82.9367 -8.7788 -0.6051 1.0665

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