GENERAL INFO

Title: 000095762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 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: -1157.06221774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0245 4.3077 -0.2326 4.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4767 -116.8618 -111.2006 -10.5920 4.9989 -2.1074

JOB |

Energies

Energy Value Units
SCF Done: -1157.06216693 Eh
Zero-point correction 0.180330 Eh
Thermal correction to Energy 0.194535 Eh
Thermal correction to Enthalpy 0.195479 Eh
Thermal correction to Gibbs Free Energy 0.137367 Eh
Sum of electronic and zero-point Energies -1156.881837 Eh
Sum of electronic and thermal Energies -1156.867632 Eh
Sum of electronic and thermal Enthalpies -1156.866687 Eh
Sum of electronic and thermal Free Energies -1156.924799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2014 3.8998 -1.8340 4.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7831 -111.1393 -114.4920 13.2753 -1.2355 3.2763

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