GENERAL INFO

Title: 000004885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 3 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: -952.743580306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2141 -0.5544 -0.8227 1.0149

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9633 -88.6813 -96.6140 -9.0334 2.0368 -0.8524

JOB |

Energies

Energy Value Units
SCF Done: -952.743629356 Eh
Zero-point correction 0.261372 Eh
Thermal correction to Energy 0.276522 Eh
Thermal correction to Enthalpy 0.277466 Eh
Thermal correction to Gibbs Free Energy 0.218733 Eh
Sum of electronic and zero-point Energies -952.482258 Eh
Sum of electronic and thermal Energies -952.467108 Eh
Sum of electronic and thermal Enthalpies -952.466164 Eh
Sum of electronic and thermal Free Energies -952.524896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2220 -0.5153 0.8459 1.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4448 -89.3196 -96.6799 8.5311 1.5270 0.5479

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