GENERAL INFO

Title: 000070339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 2 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: -930.966617540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3061 2.0913 -0.2145 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7571 -76.1582 -87.8653 5.1471 -0.7659 -1.6134

JOB |

Energies

Energy Value Units
SCF Done: -930.966621170 Eh
Zero-point correction 0.174476 Eh
Thermal correction to Energy 0.187303 Eh
Thermal correction to Enthalpy 0.188248 Eh
Thermal correction to Gibbs Free Energy 0.135036 Eh
Sum of electronic and zero-point Energies -930.792145 Eh
Sum of electronic and thermal Energies -930.779318 Eh
Sum of electronic and thermal Enthalpies -930.778374 Eh
Sum of electronic and thermal Free Energies -930.831586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3238 -2.0716 0.1111 3.9181

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0182 -76.5758 -88.0775 6.2340 0.3415 0.0703

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