GENERAL INFO

Title: 000078318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 1 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: -874.558079930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0585 -0.0004 3.2216 3.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7570 -71.5582 -79.4797 -0.0022 9.2559 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -874.558061878 Eh
Zero-point correction 0.148775 Eh
Thermal correction to Energy 0.160568 Eh
Thermal correction to Enthalpy 0.161512 Eh
Thermal correction to Gibbs Free Energy 0.109392 Eh
Sum of electronic and zero-point Energies -874.409287 Eh
Sum of electronic and thermal Energies -874.397494 Eh
Sum of electronic and thermal Enthalpies -874.396550 Eh
Sum of electronic and thermal Free Energies -874.448669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9567 -0.0001 3.2534 3.3911

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5045 -71.5581 -80.2591 -0.0006 7.3765 0.0003

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