GENERAL INFO

Title: 000154614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 3 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: -1156.09534721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4585 0.0250 -0.0294 3.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6864 -104.8467 -108.4490 -17.7251 -0.8577 -0.0458

JOB |

Energies

Energy Value Units
SCF Done: -1156.09534849 Eh
Zero-point correction 0.172638 Eh
Thermal correction to Energy 0.187201 Eh
Thermal correction to Enthalpy 0.188145 Eh
Thermal correction to Gibbs Free Energy 0.128391 Eh
Sum of electronic and zero-point Energies -1155.922711 Eh
Sum of electronic and thermal Energies -1155.908148 Eh
Sum of electronic and thermal Enthalpies -1155.907204 Eh
Sum of electronic and thermal Free Energies -1155.966957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 -0.0492 -0.0095 3.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8122 -105.6197 -108.4382 -18.2856 -0.0630 -0.0734

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