GENERAL INFO

Title: 000021357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 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: -721.993949474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6625 -0.0005 -1.3088 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9245 -52.2069 -64.2381 -0.0032 -8.8765 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -721.993932411 Eh
Zero-point correction 0.097600 Eh
Thermal correction to Energy 0.105684 Eh
Thermal correction to Enthalpy 0.106629 Eh
Thermal correction to Gibbs Free Energy 0.062835 Eh
Sum of electronic and zero-point Energies -721.896333 Eh
Sum of electronic and thermal Energies -721.888248 Eh
Sum of electronic and thermal Enthalpies -721.887304 Eh
Sum of electronic and thermal Free Energies -721.931097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5382 -0.0010 -1.6894 4.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5921 -52.2071 -66.1649 -0.0050 -9.1570 -0.0065

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