GENERAL INFO

Title: 000141963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1103.41068001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7452 -0.8436 0.0003 1.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9737 -87.3924 -97.9898 -1.6447 -0.0028 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1103.41066450 Eh
Zero-point correction 0.199066 Eh
Thermal correction to Energy 0.212479 Eh
Thermal correction to Enthalpy 0.213423 Eh
Thermal correction to Gibbs Free Energy 0.158928 Eh
Sum of electronic and zero-point Energies -1103.211599 Eh
Sum of electronic and thermal Energies -1103.198185 Eh
Sum of electronic and thermal Enthalpies -1103.197241 Eh
Sum of electronic and thermal Free Energies -1103.251737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4036 1.4760 0.0002 2.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3287 -86.9572 -97.9897 -3.1177 0.0029 0.0001

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