GENERAL INFO

Title: 000095841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 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: -1217.29289048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4872 1.6515 -2.1103 4.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7962 -127.3219 -119.6109 -1.3953 -8.5442 4.2655

JOB |

Energies

Energy Value Units
SCF Done: -1217.29278457 Eh
Zero-point correction 0.217391 Eh
Thermal correction to Energy 0.233899 Eh
Thermal correction to Enthalpy 0.234843 Eh
Thermal correction to Gibbs Free Energy 0.171209 Eh
Sum of electronic and zero-point Energies -1217.075393 Eh
Sum of electronic and thermal Energies -1217.058886 Eh
Sum of electronic and thermal Enthalpies -1217.057941 Eh
Sum of electronic and thermal Free Energies -1217.121576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3101 -2.4002 1.6184 4.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4059 -127.5355 -118.3259 -4.7984 8.2114 1.0367

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