GENERAL INFO

Title: 000067483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 N 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: -1160.31550194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6625 -0.0872 0.0000 1.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7465 -104.8353 -130.2134 4.5888 0.0011 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1160.31552499 Eh
Zero-point correction 0.221897 Eh
Thermal correction to Energy 0.235753 Eh
Thermal correction to Enthalpy 0.236698 Eh
Thermal correction to Gibbs Free Energy 0.181278 Eh
Sum of electronic and zero-point Energies -1160.093628 Eh
Sum of electronic and thermal Energies -1160.079772 Eh
Sum of electronic and thermal Enthalpies -1160.078827 Eh
Sum of electronic and thermal Free Energies -1160.134247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6605 -0.1189 0.0000 1.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5340 -105.0195 -130.2137 4.6350 0.0009 0.0009

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