GENERAL INFO

Title: 000074755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 S 2
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: -1482.15207360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0073 1.4274 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2018 -121.1981 -120.9080 -0.3830 -0.0393 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1482.15208372 Eh
Zero-point correction 0.208823 Eh
Thermal correction to Energy 0.223889 Eh
Thermal correction to Enthalpy 0.224833 Eh
Thermal correction to Gibbs Free Energy 0.163134 Eh
Sum of electronic and zero-point Energies -1481.943261 Eh
Sum of electronic and thermal Energies -1481.928195 Eh
Sum of electronic and thermal Enthalpies -1481.927251 Eh
Sum of electronic and thermal Free Energies -1481.988950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 0.0075 -1.4275 1.4275

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1948 -121.2048 -120.9822 0.0979 -0.0003 -0.0059

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