GENERAL INFO

Title: 000097110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 O 1 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: -1027.88217417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4530 1.6713 0.0000 7.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3438 -97.8978 -103.3162 3.9362 -0.0240 -0.0134

JOB |

Energies

Energy Value Units
SCF Done: -1027.88218127 Eh
Zero-point correction 0.180999 Eh
Thermal correction to Energy 0.194908 Eh
Thermal correction to Enthalpy 0.195852 Eh
Thermal correction to Gibbs Free Energy 0.138419 Eh
Sum of electronic and zero-point Energies -1027.701183 Eh
Sum of electronic and thermal Energies -1027.687273 Eh
Sum of electronic and thermal Enthalpies -1027.686329 Eh
Sum of electronic and thermal Free Energies -1027.743763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5120 1.3821 0.0006 7.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7187 -98.0378 -103.3166 5.8978 -0.0012 -0.0013

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