GENERAL INFO

Title: 000096988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 8 O 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: -2003.50240058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6618 6.0904 -2.2753 7.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4428 -173.9437 -179.9996 -0.9617 9.5995 -0.4395

JOB |

Energies

Energy Value Units
SCF Done: -2003.50246596 Eh
Zero-point correction 0.346618 Eh
Thermal correction to Energy 0.372480 Eh
Thermal correction to Enthalpy 0.373424 Eh
Thermal correction to Gibbs Free Energy 0.289794 Eh
Sum of electronic and zero-point Energies -2003.155848 Eh
Sum of electronic and thermal Energies -2003.129986 Eh
Sum of electronic and thermal Enthalpies -2003.129042 Eh
Sum of electronic and thermal Free Energies -2003.212672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0597 6.7933 -0.4085 7.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.5423 -170.8312 -177.4470 1.2998 -1.3459 -1.6849

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