GENERAL INFO

Title: 000088327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -988.891309200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2226 -0.3593 -1.1238 1.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4382 -81.7630 -97.0407 -0.2754 -4.8498 -0.2090

JOB |

Energies

Energy Value Units
SCF Done: -988.891338672 Eh
Zero-point correction 0.169554 Eh
Thermal correction to Energy 0.181959 Eh
Thermal correction to Enthalpy 0.182903 Eh
Thermal correction to Gibbs Free Energy 0.128499 Eh
Sum of electronic and zero-point Energies -988.721785 Eh
Sum of electronic and thermal Energies -988.709379 Eh
Sum of electronic and thermal Enthalpies -988.708435 Eh
Sum of electronic and thermal Free Energies -988.762840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2912 -0.4164 -1.0880 1.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9516 -81.5989 -96.2621 -0.8097 -6.0938 -0.6114

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