GENERAL INFO

Title: 000162678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 6 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: -1076.92903499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3430 -0.3875 0.6392 1.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8536 -115.7131 -90.9445 -10.1401 6.1988 9.9812

JOB |

Energies

Energy Value Units
SCF Done: -1076.92896148 Eh
Zero-point correction 0.235144 Eh
Thermal correction to Energy 0.252541 Eh
Thermal correction to Enthalpy 0.253485 Eh
Thermal correction to Gibbs Free Energy 0.188945 Eh
Sum of electronic and zero-point Energies -1076.693817 Eh
Sum of electronic and thermal Energies -1076.676420 Eh
Sum of electronic and thermal Enthalpies -1076.675476 Eh
Sum of electronic and thermal Free Energies -1076.740017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0321 -1.3835 -0.6685 1.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1061 -105.1386 -99.4456 -8.5699 -14.5688 -10.4674

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