GENERAL INFO

Title: 000015654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -685.141647542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3272 0.4372 0.0171 1.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1708 -52.9244 -58.3374 -3.9656 0.2627 -0.2599

JOB |

Energies

Energy Value Units
SCF Done: -685.141662400 Eh
Zero-point correction 0.113497 Eh
Thermal correction to Energy 0.121532 Eh
Thermal correction to Enthalpy 0.122476 Eh
Thermal correction to Gibbs Free Energy 0.080224 Eh
Sum of electronic and zero-point Energies -685.028166 Eh
Sum of electronic and thermal Energies -685.020130 Eh
Sum of electronic and thermal Enthalpies -685.019186 Eh
Sum of electronic and thermal Free Energies -685.061438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1429 -0.8035 -0.0025 1.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8892 -55.1426 -58.3509 -2.6099 -0.0063 0.0357

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