GENERAL INFO

Title: 000132152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: -1044.23196734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6150 -0.7432 -0.3922 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9382 -96.2298 -97.1023 8.6497 3.9631 1.6512

JOB |

Energies

Energy Value Units
SCF Done: -1044.23195912 Eh
Zero-point correction 0.185752 Eh
Thermal correction to Energy 0.199147 Eh
Thermal correction to Enthalpy 0.200091 Eh
Thermal correction to Gibbs Free Energy 0.144115 Eh
Sum of electronic and zero-point Energies -1044.046207 Eh
Sum of electronic and thermal Energies -1044.032812 Eh
Sum of electronic and thermal Enthalpies -1044.031868 Eh
Sum of electronic and thermal Free Energies -1044.087844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6439 0.3783 0.4916 5.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2608 -97.3180 -96.9787 -8.9477 -4.2201 1.5505

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