GENERAL INFO

Title: 000043990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1 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: -1366.98445200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3895 -6.3039 0.8313 6.7927

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1646 -108.4032 -104.6218 -7.5715 -0.4904 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -1366.98445080 Eh
Zero-point correction 0.183007 Eh
Thermal correction to Energy 0.197153 Eh
Thermal correction to Enthalpy 0.198097 Eh
Thermal correction to Gibbs Free Energy 0.139470 Eh
Sum of electronic and zero-point Energies -1366.801444 Eh
Sum of electronic and thermal Energies -1366.787298 Eh
Sum of electronic and thermal Enthalpies -1366.786353 Eh
Sum of electronic and thermal Free Energies -1366.844981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4846 -6.2376 1.0293 6.7926

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8913 -109.4895 -104.8318 -3.0138 -1.0720 3.0769

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