GENERAL INFO

Title: 000132945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 O 2 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: -1195.00763200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0918 -9.2569 2.4902 10.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2251 -116.7620 -125.1888 -7.1333 0.1024 1.4041

JOB |

Energies

Energy Value Units
SCF Done: -1195.00766236 Eh
Zero-point correction 0.265516 Eh
Thermal correction to Energy 0.284214 Eh
Thermal correction to Enthalpy 0.285158 Eh
Thermal correction to Gibbs Free Energy 0.218459 Eh
Sum of electronic and zero-point Energies -1194.742147 Eh
Sum of electronic and thermal Energies -1194.723448 Eh
Sum of electronic and thermal Enthalpies -1194.722504 Eh
Sum of electronic and thermal Free Energies -1194.789203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3645 -9.3540 -1.2407 10.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8222 -114.5397 -124.4404 7.4648 -1.2078 -1.8836

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