GENERAL INFO

Title: 000082456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -1159.39728778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.1109 -5.4640 6.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5201 -109.8924 -125.2374 -0.0005 0.0031 -9.5467

JOB |

Energies

Energy Value Units
SCF Done: -1159.39726356 Eh
Zero-point correction 0.224923 Eh
Thermal correction to Energy 0.241128 Eh
Thermal correction to Enthalpy 0.242072 Eh
Thermal correction to Gibbs Free Energy 0.182470 Eh
Sum of electronic and zero-point Energies -1159.172340 Eh
Sum of electronic and thermal Energies -1159.156136 Eh
Sum of electronic and thermal Enthalpies -1159.155192 Eh
Sum of electronic and thermal Free Energies -1159.214793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.8072 -4.8634 6.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5208 -111.3488 -121.1315 0.0000 -0.0001 9.9169

Report data Creative Commons License
This HTML file Creative Commons License