GENERAL INFO

Title: 000266110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3S
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: -1233.33614839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0040 -3.1556 -1.1429 6.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9856 -108.3731 -124.5528 5.3316 -12.5110 -1.6883

JOB |

Energies

Energy Value Units
SCF Done: -1233.33614406 Eh
Zero-point correction 0.205141 Eh
Thermal correction to Energy 0.221701 Eh
Thermal correction to Enthalpy 0.222645 Eh
Thermal correction to Gibbs Free Energy 0.159147 Eh
Sum of electronic and zero-point Energies -1233.131003 Eh
Sum of electronic and thermal Energies -1233.114443 Eh
Sum of electronic and thermal Enthalpies -1233.113499 Eh
Sum of electronic and thermal Free Energies -1233.176997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0231 3.0146 1.4089 6.0253

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1664 -108.3643 -125.0050 -7.7355 11.6638 -0.4502

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