GENERAL INFO

Title: 000262360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3S
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: -1234.51922497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6352 -4.0199 0.7849 6.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9755 -114.7481 -126.1813 15.8964 13.2290 -0.3650

JOB |

Energies

Energy Value Units
SCF Done: -1234.51919269 Eh
Zero-point correction 0.225639 Eh
Thermal correction to Energy 0.243533 Eh
Thermal correction to Enthalpy 0.244477 Eh
Thermal correction to Gibbs Free Energy 0.176985 Eh
Sum of electronic and zero-point Energies -1234.293554 Eh
Sum of electronic and thermal Energies -1234.275660 Eh
Sum of electronic and thermal Enthalpies -1234.274715 Eh
Sum of electronic and thermal Free Energies -1234.342208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4648 2.6742 -3.3921 6.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4341 -116.8519 -122.0791 -21.6267 -2.7739 -2.8140

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