GENERAL INFO

Title: 000005319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 3 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: -1234.53412032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3135 -7.2335 0.5983 7.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8456 -127.5746 -111.7788 -20.1159 -7.9012 0.1188

JOB |

Energies

Energy Value Units
SCF Done: -1234.53411843 Eh
Zero-point correction 0.227110 Eh
Thermal correction to Energy 0.244966 Eh
Thermal correction to Enthalpy 0.245910 Eh
Thermal correction to Gibbs Free Energy 0.179658 Eh
Sum of electronic and zero-point Energies -1234.307008 Eh
Sum of electronic and thermal Energies -1234.289153 Eh
Sum of electronic and thermal Enthalpies -1234.288209 Eh
Sum of electronic and thermal Free Energies -1234.354461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3459 -6.3180 3.5609 7.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4201 -124.2048 -114.8996 -20.0960 1.5343 5.4659

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