GENERAL INFO

Title: 000144484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -875.689543198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5774 3.0726 0.0005 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0674 -81.3820 -80.6139 9.2132 0.0020 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -875.689503944 Eh
Zero-point correction 0.158341 Eh
Thermal correction to Energy 0.168670 Eh
Thermal correction to Enthalpy 0.169614 Eh
Thermal correction to Gibbs Free Energy 0.122500 Eh
Sum of electronic and zero-point Energies -875.531163 Eh
Sum of electronic and thermal Energies -875.520834 Eh
Sum of electronic and thermal Enthalpies -875.519890 Eh
Sum of electronic and thermal Free Energies -875.567004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1317 -2.7178 -0.0005 3.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2533 -78.5855 -80.6132 -11.9967 -0.0025 -0.0018

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