GENERAL INFO

Title: 000191276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1181.56914691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2227 -0.9863 0.3967 4.3544

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8082 -124.5562 -121.5980 0.8760 -1.8127 -2.8519

JOB |

Energies

Energy Value Units
SCF Done: -1181.56904349 Eh
Zero-point correction 0.242722 Eh
Thermal correction to Energy 0.259721 Eh
Thermal correction to Enthalpy 0.260665 Eh
Thermal correction to Gibbs Free Energy 0.195910 Eh
Sum of electronic and zero-point Energies -1181.326321 Eh
Sum of electronic and thermal Energies -1181.309323 Eh
Sum of electronic and thermal Enthalpies -1181.308379 Eh
Sum of electronic and thermal Free Energies -1181.373133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2957 0.6111 0.3618 4.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0539 -124.9012 -121.4797 -2.9733 1.5385 2.5286

Report data Creative Commons License
This HTML file Creative Commons License