GENERAL INFO

Title: 000148142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 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: -1634.31397197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9990 1.1828 -1.2649 1.9993

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8978 -127.5813 -150.8280 -1.3496 -0.4488 -3.8034

JOB |

Energies

Energy Value Units
SCF Done: -1634.31394862 Eh
Zero-point correction 0.310946 Eh
Thermal correction to Energy 0.332594 Eh
Thermal correction to Enthalpy 0.333538 Eh
Thermal correction to Gibbs Free Energy 0.256309 Eh
Sum of electronic and zero-point Energies -1634.003003 Eh
Sum of electronic and thermal Energies -1633.981354 Eh
Sum of electronic and thermal Enthalpies -1633.980410 Eh
Sum of electronic and thermal Free Energies -1634.057640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4978 1.5741 1.1277 1.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8812 -125.1032 -151.1590 2.2228 -0.1211 1.2453

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