GENERAL INFO

Title: 000041781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 4 O 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: -1462.85951481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1958 7.4340 -0.6210 8.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4189 -147.3711 -153.1478 19.2224 5.0120 4.1942

JOB |

Energies

Energy Value Units
SCF Done: -1462.85947214 Eh
Zero-point correction 0.341332 Eh
Thermal correction to Energy 0.365617 Eh
Thermal correction to Enthalpy 0.366561 Eh
Thermal correction to Gibbs Free Energy 0.285059 Eh
Sum of electronic and zero-point Energies -1462.518140 Eh
Sum of electronic and thermal Energies -1462.493855 Eh
Sum of electronic and thermal Enthalpies -1462.492911 Eh
Sum of electronic and thermal Free Energies -1462.574413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2358 7.7446 -0.9402 8.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9578 -154.8577 -152.4500 -15.3330 8.1542 -2.2036

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