GENERAL INFO

Title: 000248340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N3S2
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: -1536.21587945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2492 -3.8798 1.6986 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2220 -127.2185 -127.3077 1.1002 -1.7822 0.9481

JOB |

Energies

Energy Value Units
SCF Done: -1536.21592636 Eh
Zero-point correction 0.202079 Eh
Thermal correction to Energy 0.217776 Eh
Thermal correction to Enthalpy 0.218720 Eh
Thermal correction to Gibbs Free Energy 0.156402 Eh
Sum of electronic and zero-point Energies -1536.013847 Eh
Sum of electronic and thermal Energies -1535.998151 Eh
Sum of electronic and thermal Enthalpies -1535.997207 Eh
Sum of electronic and thermal Free Energies -1536.059524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6566 3.3940 -2.2887 4.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1937 -124.9403 -127.4448 -1.1742 3.4988 0.2491

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