GENERAL INFO

Title: 000002456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1105.27652509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4571 -7.1842 1.8268 7.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7768 -120.8489 -101.7144 0.6862 -3.4080 4.7658

JOB |

Energies

Energy Value Units
SCF Done: -1105.27655557 Eh
Zero-point correction 0.227264 Eh
Thermal correction to Energy 0.242994 Eh
Thermal correction to Enthalpy 0.243939 Eh
Thermal correction to Gibbs Free Energy 0.182234 Eh
Sum of electronic and zero-point Energies -1105.049291 Eh
Sum of electronic and thermal Energies -1105.033561 Eh
Sum of electronic and thermal Enthalpies -1105.032617 Eh
Sum of electronic and thermal Free Energies -1105.094322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8299 -7.0465 -1.8218 7.8090

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7694 -118.7423 -101.7534 0.2778 -3.1269 -4.6203

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